methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate

C16H13FN2O3 — CID 15958520

IUPACmethyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccn2Cc2ccc(F)cc2)on1
InChIInChI=1S/C16H13FN2O3/c1-21-16(20)13-9-15(22-18-13)14-3-2-8-19(14)10-11-4-6-12(17)7-5-11/h2-9H,10H2,1H3
InChIKeySBTRKNRISPZMOV-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.12
Rot. Bonds4

About methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate

methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate (PubChem CID 15958520) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate
PubChem CID15958520
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Namemethyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccn2Cc2ccc(F)cc2)on1
InChIInChI=1S/C16H13FN2O3/c1-21-16(20)13-9-15(22-18-13)14-3-2-8-19(14)10-11-4-6-12(17)7-5-11/h2-9H,10H2,1H3
InChIKeySBTRKNRISPZMOV-UHFFFAOYSA-N
XLogP3.12
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate (CID 15958520) is methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cccn2Cc2ccc(F)cc2)on1.
What is the InChIKey of methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is SBTRKNRISPZMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-21-16(20)13-9-15(22-18-13)14-3-2-8-19(14)10-11-4-6-12(17)7-5-11/h2-9H,10H2,1H3.
What are the key properties of methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate?
methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 300.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 15958520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).